4-(difluoromethyl)-4-isocyanatothiane

C7H9F2NOS — CID 84772664

IUPAC4-(difluoromethyl)-4-isocyanatothiane
SMILESO=C=NC1(C(F)F)CCSCC1
InChIInChI=1S/C7H9F2NOS/c8-6(9)7(10-5-11)1-3-12-4-2-7/h6H,1-4H2
InChIKeyPKMXOPSWFWFUCH-UHFFFAOYSA-N
MW193.22 g/mol
LogP1.85
Rot. Bonds2

About 4-(difluoromethyl)-4-isocyanatothiane

4-(difluoromethyl)-4-isocyanatothiane (PubChem CID 84772664) has the molecular formula C7H9F2NOS and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-(difluoromethyl)-4-isocyanatothiane.

Molecular Properties

Compound Name4-(difluoromethyl)-4-isocyanatothiane
PubChem CID84772664
Molecular FormulaC7H9F2NOS
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name4-(difluoromethyl)-4-isocyanatothiane
SMILESO=C=NC1(C(F)F)CCSCC1
InChIInChI=1S/C7H9F2NOS/c8-6(9)7(10-5-11)1-3-12-4-2-7/h6H,1-4H2
InChIKeyPKMXOPSWFWFUCH-UHFFFAOYSA-N
XLogP1.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-4-isocyanatothiane?
The IUPAC name of 4-(difluoromethyl)-4-isocyanatothiane (CID 84772664) is 4-(difluoromethyl)-4-isocyanatothiane.
What is the SMILES notation for 4-(difluoromethyl)-4-isocyanatothiane?
The canonical SMILES for 4-(difluoromethyl)-4-isocyanatothiane is O=C=NC1(C(F)F)CCSCC1.
What is the InChIKey of 4-(difluoromethyl)-4-isocyanatothiane?
The InChIKey is PKMXOPSWFWFUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NOS/c8-6(9)7(10-5-11)1-3-12-4-2-7/h6H,1-4H2.
What are the key properties of 4-(difluoromethyl)-4-isocyanatothiane?
4-(difluoromethyl)-4-isocyanatothiane has a molecular weight of 193.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-4-isocyanatothiane is sourced from PubChem (CID 84772664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).